1-(3,3-diphenylpiperidin-1-yl)-2-(pyrrolidin-1-yl)ethane-1,2-dione

• ChemBase编号: 580086
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: C(=O)(N1CC(c2ccccc2)(c2ccccc2)CCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(C(=O)N1CCCC(C1)(c1ccccc1)c1ccccc1)N1CCCC1
• InChI: InChI=1S/C23H26N2O2/c26-21(24-15-7-8-16-24)22(27)25-17-9-14-23(18-25,19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-6,10-13H,7-9,14-18H2
• InChIKey: HMVPYPDODOWCCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,3-diphenylpiperidin-1-yl)-2-(pyrrolidin-1-yl)ethane-1,2-dione
• IUPAC传统名: 1-(3,3-diphenylpiperidin-1-yl)-2-(pyrrolidin-1-yl)ethane-1,2-dione
• 别名: 1-[oxo(pyrrolidin-1-yl)acetyl]-3,3-diphenylpiperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2838128
• LogD (pH = 7.4): 3.2838128
• Log P: 3.2838128
• 摩尔折射率: 116.9069 cm^3
• 极化性: 41.1406 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.64
• LOG S: -5.19
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3